GENERAL INFO

Title: /Butyramide Ru-amide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103181
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C4H9NORu198
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1620.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.242599488
b = 16.242599487909832
c = 25.700099945
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
H 1.00
C 4.00
N 5.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.2425994876
b = 16.242599487463423
c = 25.7000999451
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
H 1.00
C 4.00
N 5.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1855.45087244 eV
E0: -1855.40025347 eV
dE: -0.0000876514 eV
E-fermi: 3.4376 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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